Information card for entry 7225329

Structure parameters

• Formula: C34 H27 Cl2 N3 O3
• Calculated formula: C34 H27 Cl2 N3 O3
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@H](C(=O)c1ccc(C)cc1)N1C(=O)CCN1[C@@H]2c1ccc(cc1)Cl.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)c1ccc(C)cc1)N1C(=O)CCN1[C@H]2c1ccc(cc1)Cl
• Title of publication: Diastereoselective synthesis of spiro[indene-2,2'-pyrazolo[1,2-a]pyrazoles] and spiro[indoline-3,2'-pyrazolo[1,2-a]pyrazoles] via 1,3-dipolar cycloaddition
• Authors of publication: Lu, Yu-Ling; Sun, Jing; Jiang, Yan-Hong; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.4099 ± 0.001 Å
• b: 9.1196 ± 0.0012 Å
• c: 19.621 ± 0.002 Å
• α: 101.049 ± 0.004°
• β: 95.152 ± 0.004°
• γ: 104.173 ± 0.004°
• Cell volume: 1417.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No